MMsINC Database Search


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MMsINC code: MMs00312051

Type: Ionized
Formula: C₁₆H₁₇N₂O₂S+

SMILES:

s1cccc1C[NH2+]CC1=Cc2cc(OC)ccc2NC1=O

InChI:

InChI=1/C16H16N2O2S/c1-20-13-4-5-15-11(8-13)7-12(16(19)18-15)9-17-10-14-3-2-6-21-14/h2-8,17H,9-10H2,1H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7401 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -3.59228	SlogP: 2.1222	Reactive groups: 0

Topological Properties
Globularity: 0.0435824	Sterimol/B1: 3.47419	Sterimol/B2: 3.57305	Sterimol/B3: 4.09661
Sterimol/B4: 4.53035	Sterimol/L: 18.1152

Surface and Volume Properties
Accessible surface: 551.607	Positive charged surface: 349.018	Negative charged surface: 202.589	Volume: 286.625
Hydrophobic surface: 460.479	Hydrophilic surface: 91.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00312050
ASINEX-ZINC04160555